MMsINC Database Search


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MMsINC code: MMs01482525

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1ccccc1OC)C)=O

InChI:

InChI=1/C17H16ClNO4/c1-11(23-17(21)12-7-3-4-8-13(12)18)16(20)19-14-9-5-6-10-15(14)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.705 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.87492	SlogP: 3.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0635122	Sterimol/B1: 2.13577	Sterimol/B2: 3.43911	Sterimol/B3: 5.8323
Sterimol/B4: 6.43043	Sterimol/L: 16.6548

Surface and Volume Properties
Accessible surface: 589.66	Positive charged surface: 340.724	Negative charged surface: 248.937	Volume: 302.625
Hydrophobic surface: 507.085	Hydrophilic surface: 82.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.